< Back to small molecule database

BDBM143443

E3L006198
Internal ID: BDB006198
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006198/BDB006198.sdf
Basic Properties
Compound ID
E3L006198
Internal ID
BDB006198
Molecular formula
C27H24Cl2N4O2
Molecular weight
507.421000
Exact mass
506.127631
XLogP
6.7643
TPSA
60.2500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
DQKSQGUSULGQMU-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cncc(Cl)c1)C2=O
Aliases
BDBM143443 (preferred) 4-(4-chloro-2-methylphenyl)-5-(5-chloro-3-pyridinyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143443 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143443 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143443 Open - 10.7270/Q2K35SC8
PubChem CID89601467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cncc(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006198/BDB006198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006198/BDB006198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006198/BDB006198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006198/BDB006198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006198/BDB006198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143443 IC50 83 nM High DOI: 10.7270/Q2K35SC8 1